Header list of 1tkn.pdb file
Complete list - r 2 2 Bytes
HEADER MEMBRANE PROTEIN 08-JUN-04 1TKN
TITLE SOLUTION STRUCTURE OF CAPPD*, AN INDEPENDENTLY FOLDED EXTRACELLULAR
TITLE 2 DOMAIN OF HUMAN AMYLOID-BETA PRECURSOR PROTEIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: AMYLOID BETA A4 PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: APP, A4, AD1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PGEX-KT
KEYWDS FOUR ALPHA-HELICES, THREE-HELICAL BUNDLE, APP, ALZHEIMER'S DISEASE,
KEYWDS 2 MEMBRANE PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR I.DULUBOVA,A.HO,I.HURYEVA,T.C.SUDHOF,J.RIZO
REVDAT 3 02-MAR-22 1TKN 1 REMARK
REVDAT 2 24-FEB-09 1TKN 1 VERSN
REVDAT 1 03-AUG-04 1TKN 0
JRNL AUTH I.DULUBOVA,A.HO,I.HURYEVA,T.C.SUDHOF,J.RIZO
JRNL TITL THREE-DIMENSIONAL STRUCTURE OF AN INDEPENDENTLY FOLDED
JRNL TITL 2 EXTRACELLULAR DOMAIN OF HUMAN AMYLOID-BETA PRECURSOR
JRNL TITL 3 PROTEIN.
JRNL REF BIOCHEMISTRY V. 43 9583 2004
JRNL REFN ISSN 0006-2960
JRNL PMID 15274612
JRNL DOI 10.1021/BI049041O
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE 1.8, CNS 1
REMARK 3 AUTHORS : DELAGLIO, F., GRZESIEK, S., VUISTER, G.W., ZHU,
REMARK 3 G., PFEIFER, J., AND BAX, A. (NMRPIPE), BRUNGER,
REMARK 3 A.T., ADAMS, P.D., CLORE, G.M., DELANO, W.L., GROS,
REMARK 3 P., GROSSE-KUNSTLEVE, R.W., JIANG, J.S.,
REMARK 3 KUSZEWSKI, J., NILGES, M., PANNU, N.S., READ, R.J.,
REMARK 3 RICE, L.M., SIMONSON, T., AND WARREN, G.L. (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 1613 RESTRAINTS, 1266 ARE
REMARK 3 NOE-DERIVED
REMARK 3 DISTANCE CONSTRAINTS, 185 DIHEDRAL ANGLE RESTRAINTS, 162 DISTANCE
REMARK 3 RESTRAINTS
REMARK 3 FROM HYDROGEN BONDS.
REMARK 4
REMARK 4 1TKN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-JUN-04.
REMARK 100 THE DEPOSITION ID IS D_1000022724.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300
REMARK 210 PH : 6.4
REMARK 210 IONIC STRENGTH : 250 MM NACL, 300 MM GUANIDINIUM
REMARK 210 CHLORIDE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 0.85 MM U-15N CAPPD*, 50MM
REMARK 210 SODIUM PHOSPHATE, 250 MM NACL,
REMARK 210 300 MM GUANIDINIUM CHLORIDE;
REMARK 210 0.85 MM U-15N,13C CAPPD*, 50MM
REMARK 210 SODIUM PHOSPHATE, 250 MM NACL,
REMARK 210 300 MM GUANIDINIUM CHLORIDE; 0.8
REMARK 210 MM 10% 13C CAPPD*, 50MM SODIUM
REMARK 210 PHOSPHATE, 250 MM NACL, 300 MM
REMARK 210 GUANIDINIUM CHLORIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_TOCSY; 3D_13C-
REMARK 210 SEPARATED_NOESY; 1H-13C HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1, NMRVIEW 4.12, TALOS 1,
REMARK 210 CNS 1
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O ARG A 535 H GLU A 539 1.57
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 VAL A 483 94.73 51.56
REMARK 500 1 VAL A 551 78.05 -104.67
REMARK 500 2 VAL A 483 96.58 50.41
REMARK 500 2 VAL A 551 77.74 -105.13
REMARK 500 3 ALA A 482 -53.47 -29.85
REMARK 500 3 VAL A 483 96.37 46.17
REMARK 500 3 VAL A 551 78.64 -104.31
REMARK 500 4 ALA A 482 -54.00 -28.53
REMARK 500 4 VAL A 483 97.27 45.54
REMARK 500 4 ARG A 486 76.65 -116.54
REMARK 500 4 VAL A 551 77.90 -105.32
REMARK 500 5 VAL A 483 96.89 45.54
REMARK 500 5 ARG A 486 78.67 -104.26
REMARK 500 5 VAL A 551 77.66 -105.37
REMARK 500 6 VAL A 483 96.93 44.42
REMARK 500 6 ARG A 486 78.35 -112.76
REMARK 500 6 VAL A 551 76.80 -105.60
REMARK 500 7 ALA A 482 -51.74 -27.90
REMARK 500 7 VAL A 483 97.43 46.69
REMARK 500 7 VAL A 551 77.80 -104.46
REMARK 500 8 VAL A 483 95.23 46.04
REMARK 500 8 VAL A 551 76.76 -105.37
REMARK 500 9 VAL A 483 96.53 42.97
REMARK 500 9 VAL A 551 77.02 -105.37
REMARK 500 10 VAL A 483 96.22 44.29
REMARK 500 10 ARG A 486 78.47 -113.45
REMARK 500 10 VAL A 551 77.86 -104.56
REMARK 500 11 VAL A 483 96.49 49.74
REMARK 500 11 VAL A 551 75.15 -106.30
REMARK 500 12 VAL A 483 94.70 43.47
REMARK 500 12 ARG A 486 73.14 -116.35
REMARK 500 12 VAL A 551 75.12 -106.28
REMARK 500 13 VAL A 483 96.31 48.06
REMARK 500 13 ARG A 486 79.54 -103.25
REMARK 500 13 VAL A 551 74.50 -107.23
REMARK 500 14 VAL A 483 96.91 45.67
REMARK 500 14 VAL A 551 77.13 -104.83
REMARK 500 15 ALA A 482 -51.84 -29.22
REMARK 500 15 VAL A 483 95.57 47.04
REMARK 500 15 ARG A 486 79.46 -113.75
REMARK 500 15 VAL A 551 78.08 -104.07
REMARK 500 16 VAL A 483 96.76 45.72
REMARK 500 16 ARG A 486 76.38 -105.70
REMARK 500 16 VAL A 551 76.41 -105.16
REMARK 500 17 VAL A 483 95.75 44.82
REMARK 500 17 ARG A 486 78.11 -112.11
REMARK 500 17 VAL A 551 77.68 -104.72
REMARK 500 18 VAL A 483 96.59 47.04
REMARK 500 18 VAL A 551 77.86 -104.58
REMARK 500 19 ALA A 482 -51.60 -28.39
REMARK 500
REMARK 500 THIS ENTRY HAS 57 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1TKN A 460 569 UNP P05067 A4_HUMAN 460 569
SEQRES 1 A 110 ARG VAL GLU ALA MET LEU ASN ASP ARG ARG ARG LEU ALA
SEQRES 2 A 110 LEU GLU ASN TYR ILE THR ALA LEU GLN ALA VAL PRO PRO
SEQRES 3 A 110 ARG PRO ARG HIS VAL PHE ASN MET LEU LYS LYS TYR VAL
SEQRES 4 A 110 ARG ALA GLU GLN LYS ASP ARG GLN HIS THR LEU LYS HIS
SEQRES 5 A 110 PHE GLU HIS VAL ARG MET VAL ASP PRO LYS LYS ALA ALA
SEQRES 6 A 110 GLN ILE ARG SER GLN VAL MET THR HIS LEU ARG VAL ILE
SEQRES 7 A 110 TYR GLU ARG MET ASN GLN SER LEU SER LEU LEU TYR ASN
SEQRES 8 A 110 VAL PRO ALA VAL ALA GLU GLU ILE GLN ASP GLU VAL ASP
SEQRES 9 A 110 GLU LEU LEU GLN LYS GLU
HELIX 1 1 ARG A 460 VAL A 483 1 24
HELIX 2 2 ARG A 486 ASP A 519 1 34
HELIX 3 3 ASP A 519 ASN A 550 1 32
HELIX 4 4 VAL A 551 GLN A 567 1 17
CISPEP 1 VAL A 483 PRO A 484 1 -0.11
CISPEP 2 VAL A 483 PRO A 484 2 -0.08
CISPEP 3 VAL A 483 PRO A 484 3 -0.07
CISPEP 4 VAL A 483 PRO A 484 4 -0.21
CISPEP 5 VAL A 483 PRO A 484 5 -0.05
CISPEP 6 VAL A 483 PRO A 484 6 -0.17
CISPEP 7 VAL A 483 PRO A 484 7 -0.20
CISPEP 8 VAL A 483 PRO A 484 8 -0.02
CISPEP 9 VAL A 483 PRO A 484 9 -0.21
CISPEP 10 VAL A 483 PRO A 484 10 -0.13
CISPEP 11 VAL A 483 PRO A 484 11 -0.08
CISPEP 12 VAL A 483 PRO A 484 12 -0.14
CISPEP 13 VAL A 483 PRO A 484 13 0.02
CISPEP 14 VAL A 483 PRO A 484 14 -0.03
CISPEP 15 VAL A 483 PRO A 484 15 -0.20
CISPEP 16 VAL A 483 PRO A 484 16 -0.09
CISPEP 17 VAL A 483 PRO A 484 17 -0.20
CISPEP 18 VAL A 483 PRO A 484 18 0.02
CISPEP 19 VAL A 483 PRO A 484 19 -0.24
CISPEP 20 VAL A 483 PRO A 484 20 -0.11
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - r 2 2 Bytes